4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide

C27H29F2N7O2 — CID 54107856

IUPAC4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide
SMILESO=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]ccc4c3)ncnc2cn1
InChIInChI=1S/C27H29F2N7O2/c28-27(29,7-1-2-10-36-11-13-38-14-12-36)8-5-25(37)35-24-16-21-23(17-31-24)32-18-33-26(21)34-20-3-4-22-19(15-20)6-9-30-22/h3-6,8-9,15-18,30H,1-2,7,10-14H2,(H,31,35,37)(H,32,33,34)
InChIKeyNFABESIYUFSRDQ-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.88
Rot. Bonds10

About 4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide

4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide (PubChem CID 54107856) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is 4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide.

Molecular Properties

Compound Name4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide
PubChem CID54107856
Molecular FormulaC27H29F2N7O2
Molecular Weight521.57 g/mol
Exact Mass521.24
IUPAC Name4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide
SMILESO=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]ccc4c3)ncnc2cn1
InChIInChI=1S/C27H29F2N7O2/c28-27(29,7-1-2-10-36-11-13-38-14-12-36)8-5-25(37)35-24-16-21-23(17-31-24)32-18-33-26(21)34-20-3-4-22-19(15-20)6-9-30-22/h3-6,8-9,15-18,30H,1-2,7,10-14H2,(H,31,35,37)(H,32,33,34)
InChIKeyNFABESIYUFSRDQ-UHFFFAOYSA-N
XLogP4.88
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide?
The IUPAC name of 4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide (CID 54107856) is 4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide.
What is the SMILES notation for 4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide?
The canonical SMILES for 4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide is O=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]ccc4c3)ncnc2cn1.
What is the InChIKey of 4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide?
The InChIKey is NFABESIYUFSRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c28-27(29,7-1-2-10-36-11-13-38-14-12-36)8-5-25(37)35-24-16-21-23(17-31-24)32-18-33-26(21)34-20-3-4-22-19(15-20)6-9-30-22/h3-6,8-9,15-18,30H,1-2,7,10-14H2,(H,31,35,37)(H,32,33,34).
What are the key properties of 4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide?
4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide has a molecular weight of 521.57 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[4-(1H-indol-5-ylamino)pyrido[3,4-d]pyrimidin-6-yl]-8-morpholin-4-yloct-2-enamide is sourced from PubChem (CID 54107856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).